Computational efficiency and Amdahl’s law for the adaptive resolution simulation technique
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چکیده
منابع مشابه
Computational efficiency and Amdahl's law for the adaptive resolution simulation technique
We discuss the computational performance of the adaptive resolution technique in molecular simulation when it is compared with equivalent full coarse-grained and full atomistic simulations. We show that an estimate of its efficiency, within 10%–15% accuracy, is given by the Amdahl’s Law adapted to the specific quantities involved in the problem. The derivation of the predictive formula is gener...
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15 صفحه اولHamiltonian adaptive resolution simulation for molecular liquids.
Adaptive resolution schemes allow the simulation of a molecular fluid treating simultaneously different subregions of the system at different levels of resolution. In this work we present a new scheme formulated in terms of a global Hamiltonian. Within this approach equilibrium states corresponding to well-defined statistical ensembles can be generated making use of all standard molecular dynam...
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ژورنال
عنوان ژورنال: Computer Physics Communications
سال: 2017
ISSN: 0010-4655
DOI: 10.1016/j.cpc.2017.01.030